8019-0085 Screening compound: 2-(tert-butyl)-6-propyltetrahydro-5H-2,3,4a,6,7a-pentaazacyclopenta[cd]indene-1,4(2H,3H)-dione

8019-0085 Screening compound: 2-(tert-butyl)-6-propyltetrahydro-5H-2,3,4a,6,7a-pentaazacyclopenta[cd]indene-1,4(2H,3H)-dione
8019-0085 Screening compound: 2-(tert-butyl)-6-propyltetrahydro-5H-2,3,4a,6,7a-pentaazacyclopenta[cd]indene-1,4(2H,3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-0085
2-(tert-butyl)-6-propyltetrahydro-5H-2,3,4a,6,7a-pentaazacyclopenta[cd]indene-1,4(2H,3H)-dione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8019-0085

Molecular Formula

C13H23N5O2 (C13 H23 N5 O2)

Compound Name

2-(tert-butyl)-6-propyltetrahydro-5H-2,3,4a,6,7a-pentaazacyclopenta[cd]indene-1,4(2H,3H)-dione

IUPAC name

3-tert-butyl-9-propyl-13579-pentaazatricyclo[5.3.1.0^{411}]undecane-26-dione

SMILES

CCCN(CN(C1C(N2)N3C(C)(C)C)C2=O)CN1C3=O

InChI

InChI=1S/C13H23N5O2/c1-5-6-15-7-16-10-9(14-11(16)19)18(13(2,3)4)12(20)17(10)8-15/h9-10H,5-8H2,1-4H3,(H,14,19)

InChI Key

SNYYRSJQBBUGSN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09063660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

281.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.658

Distribution Coefficient, logD

-0.998

Water Solubility, LogSw

-1.90

Polar Surface Area

52.997

Acid Dissociation Constant (pKa)

12.71

Base Dissociation Constant (pKb)

10.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

84.61

8019-0085 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8019-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-0085?
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What is the minimum amount of 8019-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-0085
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8019-0085 available by request